methyl 2-methyl-3-sulfanylpropanoate

• ChemBase ID: 275525
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(C(CS)C)OC
• Canonical SMILES: CC(C(=O)OC)CS
• InChI: InChI=1S/C5H10O2S/c1-4(3-8)5(6)7-2/h4,8H,3H2,1-2H3
• InChIKey: PXSVQMKXJZTWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-sulfanylpropanoate
• IUPAC Traditional name: methyl 2-methyl-3-sulfanylpropanoate
• Synonyms: methyl 2-methyl-3-sulfanylpropanoate

Database IDs

• MDL Number: MFCD14642012
• PubChem SID: 164331435
• PubChem CID: 107231

CALCULATED PROPERTIES

• Acid pKa: 10.08606
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1366583
• LogD (pH = 7.4): 1.1358392
• Log P: 1.1366687
• Molar Refractivity: 34.4175 cm^3
• Polarizability: 13.779875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%